NP-MRD: Showing NP-Card for (1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate (NP0290967)

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Record Information

Version

2.0

Created at

2022-09-09 21:53:01 UTC

Updated at

2022-09-09 21:53:01 UTC

NP-MRD ID

NP0290967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate

Description

(1R,2S,3R,4R,7S,9R,10R,11R,14S)-3,10-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]Hexadecan-2-yl acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate is found in Taxus cuspidata. Based on a literature review very few articles have been published on (1R,2S,3R,4R,7S,9R,10R,11R,14S)-3,10-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]Hexadecan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223532D          

 46 50  0  0  1  0            999 V2000
    5.0986   -0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    0.4397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4210    0.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8565   -1.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -2.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2920   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -3.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -2.3442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8078   -3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3723   -1.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1302   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9368   -0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.0915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1488    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7005   -0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1163   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0743   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -0.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    0.3442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5401    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6430    1.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2268    2.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4765    1.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6707    2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    3.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
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    6.5357    2.0225    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8800   -1.3930   -0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1113   -2.1017   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8844   -3.8632   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -3.4418    0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3860   -1.4854   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 67  1  0
 17 63  1  0
 17 64  1  0
 16 61  1  0
 16 62  1  0
  3 49  1  1
  5 50  1  1
  7 51  1  1
  8 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  0
 12 57  1  1
 13 58  1  0
 14 59  1  6
 15 60  1  0
  1 47  1  0
  1 48  1  0
 20 68  1  6
 45 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
M  END


  Mrv1652309092223532D          

 46 50  0  0  1  0            999 V2000
    5.0986   -0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    0.4397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4210    0.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8565   -1.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -2.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2920   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -3.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -2.3442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8078   -3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3723   -1.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1302   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -1.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9368   -0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.0915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1488    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7005   -0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1163   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0743   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -0.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    0.3442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5401    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6430    1.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2268    2.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    2.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    1.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6707    2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    2.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    3.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3(C)O[C@@]3([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=C)[C@@H]13)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O14/c1-13-18(44-28-24(40)23(39)22(38)19(12-33)45-28)9-10-30(7)21(13)25(41-14(2)34)17-11-20(37)31(8)32(46-31,29(17,5)6)27(43-16(4)36)26(30)42-15(3)35/h17-19,21-28,33,38-40H,1,9-12H2,2-8H3/t17-,18-,19+,21-,22+,23-,24+,25+,26-,27-,28+,30+,31+,32-/m0/s1

> <INCHI_KEY>
ZILWZDRDZIOZSA-XNFBMGSSSA-N

> <FORMULA>
C32H46O14

> <MOLECULAR_WEIGHT>
654.706

> <EXACT_MASS>
654.288756161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.48242187990482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,7S,9R,10R,11R,14S)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0^{1,14}.0^{4,9}]hexadecan-10-yl acetate

> <JCHEM_LOGP>
-0.2689138186666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199705066108049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210073218442496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836843875315

> <JCHEM_POLAR_SURFACE_AREA>
207.87999999999997

> <JCHEM_REFRACTIVITY>
153.0506

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,7S,9R,10R,11R,14S)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0^{1,14}.0^{4,9}]hexadecan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.517  -1.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.337  -0.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.571   0.821   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.986   0.212   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.166  -1.317   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.932  -2.238   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.113  -3.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.878  -4.688   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.059  -6.218   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.527  -4.376   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.708  -5.905   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.762  -3.455   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.176  -4.063   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.581  -1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.815  -1.004   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.391   2.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.976   2.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.742   2.037   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.744   3.577   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.922   0.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.908  -0.760   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.684  -2.090   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.920  -3.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.696  -4.757   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.380  -3.435   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.310  -1.019   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.872  -1.742   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.485  -0.952   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.138  -1.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.548   0.643   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.008   0.668   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.538   2.187   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.914   1.458   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.934   2.712   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.157   4.042   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.617   4.034   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.854   2.696   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.840   5.363   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.490   2.979   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.852   4.476   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.737   5.538   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.259   5.103   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.099   7.035   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.726   0.261   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.685   1.466   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.254   0.455   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   39                                             
CONECT   19   18                                                            
CONECT   20   18    2   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   30   34   44                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   18   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   33   26   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3R,4R,7S,9R,10R,11R,14S)-3,10-Bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0,.0,]hexadecan-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₁₄

Average Mass

654.7060 Da

Monoisotopic Mass

654.28876 Da

IUPAC Name

(1R,2S,3R,4R,7S,9R,10R,11R,14S)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0^{1,14}.0^{4,9}]hexadecan-10-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3(C)O[C@@]3([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=C)[C@@H]13)C2(C)C

InChI Identifier

InChI=1S/C32H46O14/c1-13-18(44-28-24(40)23(39)22(38)19(12-33)45-28)9-10-30(7)21(13)25(41-14(2)34)17-11-20(37)31(8)32(46-31,29(17,5)6)27(43-16(4)36)26(30)42-15(3)35/h17-19,21-28,33,38-40H,1,9-12H2,2-8H3/t17-,18-,19+,21-,22+,23-,24+,25+,26-,27-,28+,30+,31+,32-/m0/s1

InChI Key

ZILWZDRDZIOZSA-XNFBMGSSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Tricarboxylic acid or derivatives
Oxepane
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.27	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	207.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.05 m³·mol⁻¹	ChemAxon
Polarizability	65.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162848863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate (NP0290967)

MOL for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

3D MOL for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

3D SDF for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

3D-SDF for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

PDB for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

3D PDB for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

SMILES for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

INCHI for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

Structure for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)

3D Structure for NP0290967 ((1r,2s,3r,4r,7s,9r,10r,11r,14s)-2,3-bis(acetyloxy)-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxatetracyclo[9.4.1.0¹,¹⁴.0⁴,⁹]hexadecan-10-yl acetate)